(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]

C17H22FNO — CID 167307642

IUPAC(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]
SMILESC=C[C@H]1c2ccc(F)cc2OC12CCN(C(C)C)CC2
InChIInChI=1S/C17H22FNO/c1-4-15-14-6-5-13(18)11-16(14)20-17(15)7-9-19(10-8-17)12(2)3/h4-6,11-12,15H,1,7-10H2,2-3H3/t15-/m0/s1
InChIKeySJVJTJFOYYHDOU-HNNXBMFYSA-N
MW275.37 g/mol
LogP3.73
Rot. Bonds2

About (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]

(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine] (PubChem CID 167307642) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine].

Molecular Properties

Compound Name(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]
PubChem CID167307642
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]
SMILESC=C[C@H]1c2ccc(F)cc2OC12CCN(C(C)C)CC2
InChIInChI=1S/C17H22FNO/c1-4-15-14-6-5-13(18)11-16(14)20-17(15)7-9-19(10-8-17)12(2)3/h4-6,11-12,15H,1,7-10H2,2-3H3/t15-/m0/s1
InChIKeySJVJTJFOYYHDOU-HNNXBMFYSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]?
The IUPAC name of (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine] (CID 167307642) is (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine].
What is the SMILES notation for (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]?
The canonical SMILES for (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine] is C=C[C@H]1c2ccc(F)cc2OC12CCN(C(C)C)CC2.
What is the InChIKey of (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]?
The InChIKey is SJVJTJFOYYHDOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-4-15-14-6-5-13(18)11-16(14)20-17(15)7-9-19(10-8-17)12(2)3/h4-6,11-12,15H,1,7-10H2,2-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine]?
(3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine] has a molecular weight of 275.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-6-fluoro-1'-propan-2-ylspiro[3H-1-benzofuran-2,4'-piperidine] is sourced from PubChem (CID 167307642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).